N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]pyridine-3-carboxamide

• ChemBase ID: 221313
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cnccc1)c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cccnc1
• InChI: InChI=1S/C23H18N2O5/c1-28-20-7-5-14(10-22(20)29-2)21-12-18(26)17-11-16(6-8-19(17)30-21)25-23(27)15-4-3-9-24-13-15/h3-13H,1-2H3,(H,25,27)
• InChIKey: FUJLHHDFLBSABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277223
• PubChem CID: 42507468

CALCULATED PROPERTIES

• Acid pKa: 10.219751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5223033
• LogD (pH = 7.4): 2.5255802
• Log P: 2.526255
• Molar Refractivity: 113.2742 cm^3
• Polarizability: 42.021973 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds